(4aS,8aR)-1-(3-aminopropyl)-6-[3-(pyridin-4-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 429023
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCc3ccncc3)CC2)CCC1=O)CCCN
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCc1ccncc1
• InChI: InChI=1S/C19H28N4O2/c20-9-1-12-23-17-8-13-22(14-16(17)3-5-19(23)25)18(24)4-2-15-6-10-21-11-7-15/h6-7,10-11,16-17H,1-5,8-9,12-14,20H2/t16-,17+/m0/s1
• InChIKey: VCVDVQFOCNUQQR-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(3-aminopropyl)-6-[3-(pyridin-4-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(3-aminopropyl)-6-[3-(pyridin-4-yl)propanoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(3-aminopropyl)-6-(3-pyridin-4-ylpropanoyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.8585443
• LogD (pH = 7.4): -3.0194097
• Log P: -0.7334589
• Molar Refractivity: 96.6029 cm^3
• Polarizability: 37.698563 Å^3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.2
• LOG S: -1.89
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 6